Re-enabled SIMD for angles and dihedrals

The SIMD acceleration for angles and dihedrals was accidentally
disabled recently during code reorganization, since the SIMD header
file was not includes and thus the SIMD macro was not set.

Fixes #1673

Change-Id: I04ddde71c9dd1a846ecf088a5c973e9a23846a52

diff --git a/src/gromacs/listed-forces/bonded.cpp b/src/gromacs/listed-forces/bonded.cpp
index 7e4619e82b60b9a59e7f4f0bd8aa6ee9faf540e4..63604f20321f0f7af10fdd56611f31ee5de48be9 100644 (file)
--- a/src/gromacs/listed-forces/bonded.cpp
+++ b/src/gromacs/listed-forces/bonded.cpp
@@ -1037,10 +1037,10 @@ real angles(int nbonds,
 
 #ifdef GMX_SIMD_HAVE_REAL
 
-/* As angles, but using SIMD to calculate many dihedrals at once.
+/* As angles, but using SIMD to calculate many angles at once.
  * This routines does not calculate energies and shift forces.
  */
-static gmx_inline void
+void
 angles_noener_simd(int nbonds,
                    const t_iatom forceatoms[], const t_iparams forceparams[],
                    const rvec x[], rvec f[],
@@ -1966,7 +1966,7 @@ pdihs_noener(int nbonds,
 #ifdef GMX_SIMD_HAVE_REAL
 
 /* As pdihs_noner above, but using SIMD to calculate many dihedrals at once */
-static void
+void
 pdihs_noener_simd(int nbonds,
                   const t_iatom forceatoms[], const t_iparams forceparams[],
                   const rvec x[], rvec f[],

diff --git a/src/gromacs/listed-forces/bonded.h b/src/gromacs/listed-forces/bonded.h
index b8abfdd0c6fc1d53faad19424e4d28e488ba8509..93e8ed343f17160125cf6ca986baf427b627bf6c 100644 (file)
--- a/src/gromacs/listed-forces/bonded.h
+++ b/src/gromacs/listed-forces/bonded.h
@@ -56,6 +56,7 @@
 #include "gromacs/legacyheaders/types/mdatom.h"
 #include "gromacs/legacyheaders/types/nrnb.h"
 #include "gromacs/math/vec.h"
+#include "gromacs/simd/simd.h"
 #include "gromacs/topology/idef.h"
 #include "gromacs/utility/basedefinitions.h"
 
@@ -115,7 +116,7 @@ t_ifunc restrdihs, cbtdihs;
 t_ifunc tab_bonds, tab_angles, tab_dihs;
 t_ifunc polarize, anharm_polarize, water_pol, thole_pol, angres, angresz, dihres, unimplemented;
 
-/* As pdihs above, but without calculating energies and shift forces */
+/* As pdihs(), but without calculating energies and shift forces */
 void
     pdihs_noener(int nbonds,
                  const t_iatom forceatoms[], const t_iparams forceparams[],
@@ -125,6 +126,35 @@ void
                  real lambda,
                  const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
                  int gmx_unused *global_atom_index);
+
+#ifdef GMX_SIMD_HAVE_REAL
+
+/* As angles(), but using SIMD to calculate many angles at once.
+ * This routines does not calculate energies and shift forces.
+ */
+void
+    angles_noener_simd(int nbonds,
+                       const t_iatom forceatoms[], const t_iparams forceparams[],
+                       const rvec x[], rvec f[],
+                       const struct t_pbc *pbc,
+                       const struct t_graph gmx_unused *g,
+                       real gmx_unused lambda,
+                       const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
+                       int gmx_unused *global_atom_index);
+
+/* As pdihs_noener(), but using SIMD to calculate many dihedrals at once. */
+void
+    pdihs_noener_simd(int nbonds,
+                      const t_iatom forceatoms[], const t_iparams forceparams[],
+                      const rvec x[], rvec f[],
+                      const struct t_pbc *pbc,
+                      const struct t_graph gmx_unused *g,
+                      real gmx_unused lambda,
+                      const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
+                      int gmx_unused *global_atom_index);
+
+#endif
+
 //! \endcond
 
 #ifdef __cplusplus

diff --git a/src/gromacs/listed-forces/listed-forces.cpp b/src/gromacs/listed-forces/listed-forces.cpp
index 1864494bf495d4e2ee205a62d3d169deff4181e4..bc5dc6bbd1e1ab8fe4a238e9d8dd2acc856e7bc1 100644 (file)
--- a/src/gromacs/listed-forces/listed-forces.cpp
+++ b/src/gromacs/listed-forces/listed-forces.cpp
@@ -63,6 +63,7 @@
 #include "gromacs/mdlib/forcerec-threading.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/pbc.h"
+#include "gromacs/simd/simd.h"
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/utility/smalloc.h"